# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14802637
_cell_length_b   5.14802637
_cell_length_c   46.81328757
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1074.43785049
_cell_formula_units_Z   40
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe1  1  0.170394  0.835818  0.291068  1
  Fe  Fe2  1  0.170394  0.335818  0.291068  1
  Fe  Fe3  1  0.670394  0.335818  0.291068  1
  Fe  Fe4  1  0.670394  0.835818  0.291068  1
  Fe  Fe5  1  0.503728  0.502485  0.337700  1
  Fe  Fe6  1  0.503728  1.002485  0.337700  1
  Fe  Fe7  1  0.003728  1.002485  0.337700  1
  Fe  Fe8  1  0.003728  0.502485  0.337700  1
  Fe  Fe9  1  0.837061  0.169152  0.383045  1
  Fe  Fe10  1  0.837061  0.669152  0.383045  1
  Fe  Fe11  1  0.337061  0.669152  0.383045  1
  Fe  Fe12  1  0.337061  0.169152  0.383045  1
  Fe  Fe13  1  0.170394  0.835818  0.428347  1
  Fe  Fe14  1  0.170394  0.335818  0.428347  1
  Fe  Fe15  1  0.670394  0.335818  0.428347  1
  Fe  Fe16  1  0.670394  0.835818  0.428347  1
  Fe  Fe17  1  0.503728  0.502485  0.473647  1
  Fe  Fe18  1  0.503728  1.002485  0.473647  1
  Fe  Fe19  1  0.003728  1.002485  0.473647  1
  Fe  Fe20  1  0.003728  0.502485  0.473647  1
  Fe  Fe21  1  0.837061  0.169152  0.518947  1
  Fe  Fe22  1  0.837061  0.669152  0.518947  1
  Fe  Fe23  1  0.337061  0.669152  0.518947  1
  Fe  Fe24  1  0.337061  0.169152  0.518947  1
  Fe  Fe25  1  0.170394  0.835818  0.564247  1
  Fe  Fe26  1  0.170394  0.335818  0.564247  1
  Fe  Fe27  1  0.670394  0.335818  0.564247  1
  Fe  Fe28  1  0.670394  0.835818  0.564247  1
  Fe  Fe29  1  0.503728  0.502485  0.609549  1
  Fe  Fe30  1  0.503728  1.002485  0.609549  1
  Fe  Fe31  1  0.003728  1.002485  0.609549  1
  Fe  Fe32  1  0.003728  0.502485  0.609549  1
  Fe  Fe33  1  0.837061  0.169152  0.654894  1
  Fe  Fe34  1  0.837061  0.669152  0.654894  1
  Fe  Fe35  1  0.337061  0.669152  0.654894  1
  Fe  Fe36  1  0.337061  0.169152  0.654894  1
  Fe  Fe37  1  0.170394  0.835818  0.701527  1
  Fe  Fe38  1  0.170394  0.335818  0.701527  1
  Fe  Fe39  1  0.670394  0.335818  0.701527  1
  Fe  Fe40  1  0.670394  0.835818  0.701527  1
